Repositories list

• freeEnergyCalculation

  Public
  Python project to calculate the free energy landscape from a Transition Matrix. Primarily developed to get the free energy landscape explored during a Molecular Dynmaics Simulation.

  Python

  •1•0•0•0•Updated Jun 12, 2024Jun 12, 2024

• ATRANET

  Public
  Python

  •2•12•1•0•Updated Jun 4, 2024Jun 4, 2024

• DRIDmetric

  Public
  Python class to calculate the firs three moments of the Distribution of Reciprocal Interatomic Distances (DRID) for a given Molecular Dynamics trajectory. This can be used as structure preserving dimensionality reduction method for subsequent clustering.

  Python

  •1•0•0•0•Updated May 31, 2024May 31, 2024

• Charmm36m_Azobenzene-FF

  Public
  Charmm36m forcefield with an extention for Azobenzene

  0•0•0•0•Updated Feb 15, 2024Feb 15, 2024

• TransMEP

  Public
  Transfer learning for Mutation Effect Prediction

  Python

  •

  MIT License

  •1•15•0•0•Updated Feb 13, 2024Feb 13, 2024

• Charmm36mW-FF

  Public
  The new optimised Charmm36mW force field model.

  0•1•0•0•Updated Sep 24, 2021Sep 24, 2021

• AMBER99SB-UCB

  Public
  2•1•0•0•Updated Jul 9, 2021Jul 9, 2021

• Oligomerization-State_and_Contact-Map

  Public
  Python

  •4•11•0•0•Updated Apr 25, 2020Apr 25, 2020

• Automated-Transition-Networks_v.Beta

  Public
  Python

  •1•1•0•0•Updated Feb 10, 2020Feb 10, 2020

• TICAgg

  Public
  Jupyter Notebook

  •2•0•1•0•Updated Dec 13, 2019Dec 13, 2019